8-[4-[(2-chloranyl-6-fluoranyl-phenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-7-propyl-purine-2,6-dione

Systemtic Name: 8-[4-[(2-chloranyl-6-fluoranyl-phenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-7-propyl-purine-2,6-dione Openeye Name: 8-[4-[(2-chloro-6-fluoro-phenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-7-propyl-purine-2,6-dione CAS Name: 8-[4-[(2-chloro-6-fluorophenyl)methyl]-1-piperazin-4-iumyl]-3-methyl-7-propylpurine-2,6-dione IUPAC Name: 8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-7-propylpurine-2,6-dione Traditional Name: 8-[4-(2-chloro-6-fluoro-benzyl)piperazin-4-ium-1-yl]-3-methyl-7-propyl-xanthine Formula: C20H25ClFN6O2+ MolecularWeight: 435.902903

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(N=C1N3CC[NH+](CC3)CC4=C(C=CC=C4Cl)F)N(C(=O)NC2=O)C

Isomeric SMILES

CCCN1C2=C(N=C1N3CC[NH+](CC3)CC4=C(C=CC=C4Cl)F)N(C(=O)NC2=O)C

InChI

InChI=1S/C20H24ClFN6O2/c1-3-7-28-16-17(25(2)20(30)24-18(16)29)23-19(28)27-10-8-26(9-11-27)12-13-14(21)5-4-6-15(13)22/h4-6H,3,7-12H2,1-2H3,(H,24,29,30)/p+1